Mrv0541 02231218002D          

 13 15  0  0  1  0            999 V2000
    2.1615   -1.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04889

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)C12CC1CNC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3

> <INCHI_KEY>
OFYVIGTWSQPCLF-UHFFFAOYSA-N

> <FORMULA>
C12H15N

> <MOLECULAR_WEIGHT>
173.2542

> <EXACT_MASS>
173.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997515463347496

> <JCHEM_AVERAGE_POLARIZABILITY>
20.700783166507648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0597962919999997

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.604646676588363

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.30870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04889

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bicifadine

> <SYNONYMS>
Bicifadine

> <SALTS>
Bicifadine hydrochloride

$$$$